MMsINC Database Search


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MMsINC code: MMs02610444

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(c1ccc(cc1)CCO)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O3/c1-23-17-8-4-15(5-9-17)16-12-20-19(21-13-16)24-18-6-2-14(3-7-18)10-11-22/h2-9,12-13,22H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0488 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.98144	SlogP: 3.47927	Reactive groups: 0

Topological Properties
Globularity: 0.0229558	Sterimol/B1: 3.49882	Sterimol/B2: 3.73883	Sterimol/B3: 3.7648
Sterimol/B4: 5.0155	Sterimol/L: 21.3258

Surface and Volume Properties
Accessible surface: 602.001	Positive charged surface: 408.389	Negative charged surface: 182.826	Volume: 312
Hydrophobic surface: 508.525	Hydrophilic surface: 93.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.